N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C21H28FN5O2 — CID 91634862

IUPACN-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1C
InChIInChI=1S/C21H28FN5O2/c1-4-5-8-23-21(28)27-10-9-26(13-16(27)3)19-12-20(25-14-24-19)29-18-7-6-17(22)11-15(18)2/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,23,28)
InChIKeyDRPLCQOZGODUIT-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.74
Rot. Bonds6

About N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 91634862) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
PubChem CID91634862
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1C
InChIInChI=1S/C21H28FN5O2/c1-4-5-8-23-21(28)27-10-9-26(13-16(27)3)19-12-20(25-14-24-19)29-18-7-6-17(22)11-15(18)2/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,23,28)
InChIKeyDRPLCQOZGODUIT-UHFFFAOYSA-N
XLogP3.74
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 93296860
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
N-ethyl-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 83282349
(3R)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 98759684
(E)-1-[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 83276006
(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296647
(E)-1-[(2S)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 93296760
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339
(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
CID 93296768
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
ethyl 4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 91634842

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 91634862) is N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc(Oc3ccc(F)cc3C)ncn2)CC1C.
What is the InChIKey of N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is DRPLCQOZGODUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-4-5-8-23-21(28)27-10-9-26(13-16(27)3)19-12-20(25-14-24-19)29-18-7-6-17(22)11-15(18)2/h6-7,11-12,14,16H,4-5,8-10,13H2,1-3H3,(H,23,28).
What are the key properties of N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?
N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 91634862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).